REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hqh_1_E DATA FIRST_RESID 1406 DATA SEQUENCE PYCEICEMFG HWATNCNDDE TF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1406 P HA 0.000 nan 4.420 nan 0.000 0.216 1406 P C 0.000 176.983 177.300 -0.528 0.000 1.155 1406 P CA 0.000 62.292 63.100 -1.346 0.000 0.800 1406 P CB 0.000 30.562 31.700 -1.897 0.000 0.726 1407 Y N 0.562 120.522 120.300 -0.567 0.000 2.391 1407 Y HA 0.557 5.108 4.550 0.002 0.000 0.341 1407 Y C -0.914 174.789 175.900 -0.328 0.000 0.965 1407 Y CA -0.961 56.840 58.100 -0.498 0.000 1.067 1407 Y CB 1.587 39.716 38.460 -0.552 0.000 1.199 1407 Y HN 0.829 nan 8.280 nan 0.000 0.450 1408 C N 8.155 126.791 119.300 -1.107 0.000 2.264 1408 C HA 0.319 4.780 4.460 0.002 0.000 0.324 1408 C C 1.145 175.639 174.990 -0.827 0.000 1.267 1408 C CA -0.372 58.182 59.018 -0.773 0.000 1.618 1408 C CB -0.507 26.675 27.740 -0.930 0.000 2.278 1408 C HN 1.001 nan 8.230 nan 0.000 0.499 1409 E N 4.384 124.383 120.200 -0.334 0.000 2.418 1409 E HA -0.117 4.234 4.350 0.002 0.000 0.197 1409 E C 1.332 177.864 176.600 -0.113 0.000 1.026 1409 E CA 1.051 57.378 56.400 -0.123 0.000 0.862 1409 E CB 0.022 29.760 29.700 0.065 0.000 0.799 1409 E HN 0.885 nan 8.360 nan 0.000 0.518 1410 I N 0.576 121.071 120.570 -0.125 0.000 2.339 1410 I HA -0.174 3.997 4.170 0.002 0.000 0.245 1410 I C 2.167 178.239 176.117 -0.075 0.000 1.096 1410 I CA 0.727 61.992 61.300 -0.057 0.000 1.408 1410 I CB -0.192 37.803 38.000 -0.008 0.000 1.092 1410 I HN 0.138 nan 8.210 nan 0.000 0.423 1411 C N 0.391 119.614 119.300 -0.128 0.000 2.514 1411 C HA 0.054 4.515 4.460 0.002 0.000 0.271 1411 C C 0.891 175.778 174.990 -0.172 0.000 1.399 1411 C CA -0.184 58.769 59.018 -0.108 0.000 1.765 1411 C CB -1.244 26.462 27.740 -0.056 0.000 1.893 1411 C HN 0.520 nan 8.230 nan 0.000 0.531 1412 E N 0.300 120.315 120.200 -0.310 0.000 2.271 1412 E HA -0.232 4.119 4.350 0.002 0.000 0.223 1412 E C -0.247 176.194 176.600 -0.264 0.000 1.223 1412 E CA 0.735 56.984 56.400 -0.252 0.000 0.704 1412 E CB -1.459 28.227 29.700 -0.023 0.000 1.194 1412 E HN 0.877 nan 8.360 nan 0.000 0.375 1413 M N -2.403 116.816 119.600 -0.636 0.000 2.578 1413 M HA 0.603 5.084 4.480 0.002 0.000 0.276 1413 M C -1.270 174.690 176.300 -0.565 0.000 1.245 1413 M CA -0.957 54.144 55.300 -0.332 0.000 0.871 1413 M CB 1.489 34.012 32.600 -0.129 0.000 1.722 1413 M HN -0.124 nan 8.290 nan 0.000 0.473 1414 F N 0.575 120.501 119.950 -0.040 0.000 2.371 1414 F HA 0.746 5.274 4.527 0.002 0.000 0.329 1414 F C 1.281 176.999 175.800 -0.137 0.000 1.107 1414 F CA 1.462 59.430 58.000 -0.054 0.000 1.137 1414 F CB 1.766 40.786 39.000 0.034 0.000 1.214 1414 F HN 0.954 nan 8.300 nan 0.000 0.536 1415 G N 0.388 109.171 108.800 -0.029 0.000 3.211 1415 G HA2 -0.028 3.933 3.960 0.002 0.000 0.202 1415 G HA3 -0.028 3.933 3.960 0.002 0.000 0.202 1415 G C -0.420 174.457 174.900 -0.038 0.000 1.035 1415 G CA -0.002 45.098 45.100 0.001 0.000 0.846 1415 G HN 0.938 nan 8.290 nan 0.000 0.464 1416 H N -1.516 117.398 119.070 -0.260 0.000 3.017 1416 H HA 0.523 5.080 4.556 0.002 0.000 0.346 1416 H C -1.374 173.772 175.328 -0.302 0.000 1.286 1416 H CA -1.574 54.303 56.048 -0.285 0.000 1.120 1416 H CB 0.249 29.938 29.762 -0.121 0.000 1.860 1416 H HN 0.235 nan 8.280 nan 0.000 0.542 1417 W N 0.259 121.588 121.300 0.048 0.000 2.313 1417 W HA 0.529 5.190 4.660 0.001 0.000 0.328 1417 W C 1.402 177.927 176.519 0.010 0.000 1.197 1417 W CA -0.263 57.075 57.345 -0.012 0.000 1.235 1417 W CB 1.222 30.702 29.460 0.033 0.000 1.158 1417 W HN 0.848 nan 8.180 nan 0.000 0.578 1418 A N 0.861 123.821 122.820 0.234 0.000 1.940 1418 A HA -0.231 4.090 4.320 0.002 0.000 0.219 1418 A C 2.009 179.686 177.584 0.155 0.000 1.176 1418 A CA 2.332 54.448 52.037 0.131 0.000 0.631 1418 A CB -1.251 17.792 19.000 0.073 0.000 0.814 1418 A HN 0.722 nan 8.150 nan 0.000 0.446 1419 T N -0.306 114.347 114.554 0.165 0.000 2.881 1419 T HA -0.113 4.238 4.350 0.002 0.000 0.270 1419 T C 1.360 176.137 174.700 0.128 0.000 1.068 1419 T CA 1.722 63.890 62.100 0.113 0.000 1.131 1419 T CB -0.514 68.396 68.868 0.071 0.000 0.871 1419 T HN 0.521 nan 8.240 nan 0.000 0.479 1420 N N 0.270 119.086 118.700 0.194 0.000 2.280 1420 N HA 0.118 4.859 4.740 0.002 0.000 0.192 1420 N C 0.292 175.869 175.510 0.112 0.000 1.109 1420 N CA -0.033 53.108 53.050 0.152 0.000 0.855 1420 N CB -0.422 38.176 38.487 0.184 0.000 0.974 1420 N HN 0.376 nan 8.380 nan 0.000 0.482 1421 C N 1.799 121.197 119.300 0.164 0.000 2.634 1421 C HA 0.111 4.572 4.460 0.002 0.000 0.418 1421 C C 0.757 175.761 174.990 0.024 0.000 1.373 1421 C CA -0.424 58.655 59.018 0.102 0.000 1.756 1421 C CB -1.440 26.410 27.740 0.184 0.000 2.589 1421 C HN 0.373 nan 8.230 nan 0.000 0.602 1422 N N 3.590 122.272 118.700 -0.031 0.000 3.124 1422 N HA 0.073 4.814 4.740 0.002 0.000 0.284 1422 N C 0.436 175.949 175.510 0.005 0.000 1.209 1422 N CA -0.135 52.905 53.050 -0.017 0.000 1.149 1422 N CB 0.275 38.740 38.487 -0.036 0.000 1.434 1422 N HN 0.748 nan 8.380 nan 0.000 0.529 1423 D N 0.206 120.618 120.400 0.021 0.000 2.349 1423 D HA -0.113 4.528 4.640 0.002 0.000 0.224 1423 D C 0.443 176.757 176.300 0.024 0.000 1.029 1423 D CA 0.323 54.341 54.000 0.031 0.000 0.879 1423 D CB 0.147 40.969 40.800 0.037 0.000 0.906 1423 D HN 0.429 nan 8.370 nan 0.000 0.528 1424 D N -0.294 120.111 120.400 0.009 0.000 2.349 1424 D HA -0.036 4.605 4.640 0.002 0.000 0.214 1424 D C 0.146 176.435 176.300 -0.018 0.000 1.063 1424 D CA -0.176 53.824 54.000 -0.001 0.000 0.847 1424 D CB -0.163 40.633 40.800 -0.007 0.000 0.933 1424 D HN -0.026 nan 8.370 nan 0.000 0.513 1425 E N 0.969 121.160 120.200 -0.015 0.000 2.338 1425 E HA 0.285 4.636 4.350 0.002 0.000 0.272 1425 E C 0.440 177.016 176.600 -0.040 0.000 1.029 1425 E CA 0.214 56.575 56.400 -0.065 0.000 0.872 1425 E CB 1.336 31.012 29.700 -0.040 0.000 1.015 1425 E HN 0.374 nan 8.360 nan 0.000 0.417 1426 T N -0.593 113.867 114.554 -0.156 0.000 2.906 1426 T HA 0.739 5.090 4.350 0.002 0.000 0.295 1426 T C -0.442 174.109 174.700 -0.248 0.000 1.075 1426 T CA -0.700 61.369 62.100 -0.051 0.000 1.005 1426 T CB 0.822 69.678 68.868 -0.021 0.000 1.136 1426 T HN 0.203 nan 8.240 nan 0.000 0.498 1427 F N 0.000 119.947 119.950 -0.006 0.000 2.286 1427 F HA 0.000 4.528 4.527 0.002 0.000 0.279 1427 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 1427 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 1427 F HN 0.000 nan 8.300 nan 0.000 0.574